Gaussian 09 GINC-KIMIK2068 CBGUSER 000294810 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 237.01849999999985 0 1 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18104.inp" -scrdir="/scratch/" chk=000294810.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 14 13 15 12 26 12 6 9 19 7 8 16 12 17 18 20 21 22 10 11 13 23 14 24 15 15 25 1.7195 1.7124 1.377 0.9954 1.208 1.482 1.4019 1.0172 1.5528 1.5281 1.1278 1.4934 1.1119 1.1154 1.0952 1.0997 1.0996 1.4182 1.4164 1.3898 1.0878 1.3912 1.0886 1.3995 1.3998 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 6 6 9 5 5 5 7 7 8 6 6 6 12 12 17 6 6 6 20 20 21 5 5 10 9 9 13 9 9 14 3 3 4 1 1 10 11 11 15 2 2 13 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 19 19 7 8 16 8 16 16 12 17 18 17 18 18 20 21 22 21 22 22 10 11 11 13 23 23 14 24 24 4 7 7 10 15 15 15 25 25 13 14 14 112.835 122.402 115.974 117.5984 110.2209 108.969 108.7048 111.1265 108.4815 109.2973 111.3738 111.2674 110.3204 110.4672 108.8238 104.3402 113.2405 110.5981 111.2687 107.3638 107.4295 106.6271 118.1829 122.0472 119.7214 118.9316 120.9465 120.1178 120.1117 120.4309 119.4453 119.863 109.7037 130.4314 119.1106 119.5452 121.3437 120.1181 120.2015 119.6803 120.3646 119.865 119.7704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 26 26 9 9 9 19 19 19 6 6 19 19 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 6 6 17 17 18 18 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 1 1 10 10 11 11 25 25 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 6 6 6 6 6 6 9 9 9 9 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35857 LenC2= 6275 LenP2D= 20401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.53D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00254 0.00281 0.00343 0.00850 0.01644 0.01886 0.01979 0.02024 0.02093 0.02100 0.02115 0.02135 0.02156 0.02168 0.02481 0.04122 0.04269 0.04792 0.05068 0.05389 0.05565 0.05636 0.06024 0.09222 0.13239 0.15313 0.15934 0.15953 0.15997 0.16029 0.16034 0.16106 0.16126 0.16762 0.17721 0.20815 0.21975 0.22392 0.23244 0.24572 0.24631 0.24999 0.25241 0.25526 0.26395 0.27375 0.27993 0.30127 0.31094 0.32311 0.32571 0.33589 0.33795 0.33951 0.34036 0.34375 0.34573 0.34817 0.35043 0.35406 0.40475 0.41581 0.44163 0.44780 0.44863 0.45502 0.46532 0.47467 0.48258 0.49855 0.98629 RFO step: Lambda=-2.75587940D-08. 1 2 3 0.00512345 0.00003971 0.00000000 0.00003021 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.43056 3.42695 2.64768 1.88356 2.36813 2.77170 2.63824 1.92810 2.96007 2.91086 2.09224 2.85742 2.08317 2.09280 2.09267 2.08499 2.08599 2.69604 2.69921 2.65284 2.06948 2.66172 2.06636 2.66774 2.66325 2.06754 1.90707 2.17477 2.04328 2.05630 1.94092 1.91184 1.90074 1.94401 1.87371 1.89114 1.94706 1.93956 1.89436 1.92371 1.87669 1.87986 1.93979 1.93026 1.93013 1.88063 1.89516 1.88616 2.08237 2.13576 2.06498 2.10311 2.10098 2.07909 2.09893 2.11290 2.07124 2.12899 1.95868 2.19551 2.05883 2.11197 2.11239 2.11301 2.09182 2.07835 2.12758 2.08166 2.07395 0.02575 -3.11725 1.29622 -2.83056 -0.76511 -1.69935 0.45705 2.52250 -3.05482 0.10066 -0.06025 3.09524 -2.84750 1.28121 -0.78287 1.29775 -0.85672 -2.92081 -0.76992 -2.92439 1.29471 -1.06572 3.12935 1.04060 1.08886 -0.99925 -3.08801 -3.13714 1.05794 -1.03082 -2.38618 0.75394 -0.22274 2.91737 1.82183 -1.32124 -3.12461 0.01258 0.00365 3.14084 3.12220 -0.00322 -0.00564 -3.13106 3.14017 -0.00119 0.00292 -3.13844 0.00523 -3.13613 3.13103 -0.01033 0.00217 -3.14073 -3.13966 0.00062 3.13767 -0.00264 -0.00415 3.13872 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00008 0.00022 -0.00008 -0.00001 -0.00063 0.00004 -0.00001 0.00017 0.00015 0.00007 0.00002 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 0.00022 -0.00007 0.00000 -0.00027 -0.00006 0.00014 0.00013 0.00040 -0.00034 0.00076 0.00005 0.00070 -0.00057 -0.00002 -0.00096 0.00005 -0.00022 0.00000 0.00027 -0.00003 -0.00006 0.00001 0.00006 -0.00007 0.00003 -0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00001 -0.00060 0.00062 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00011 0.00070 0.00034 0.00028 -0.00008 -0.00094 -0.00100 -0.00136 -0.00017 -0.00021 0.00111 0.00108 -0.00220 -0.00204 -0.00133 -0.00203 -0.00187 -0.00116 -0.00194 -0.00178 -0.00107 -0.00042 -0.00064 -0.00042 -0.00071 -0.00094 -0.00072 -0.00036 -0.00058 -0.00036 -0.01464 -0.01403 -0.01445 -0.01384 -0.01593 -0.01532 -0.00007 0.00000 -0.00003 0.00003 0.00009 0.00019 0.00005 0.00015 0.00002 -0.00002 -0.00004 -0.00008 -0.00002 0.00001 -0.00012 -0.00008 -0.00002 0.00001 0.00002 0.00005 0.00000 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00004 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00009 -0.00003 0.00000 -0.00006 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00028 0.00029 0.00029 0.00008 0.00009 0.00009 -0.00031 -0.00034 -0.00010 -0.00014 0.00007 0.00001 -0.00001 0.00004 -0.00002 -0.00004 0.00008 0.00002 0.00000 0.00005 0.00005 0.00005 0.00010 0.00010 0.00009 0.00004 0.00004 0.00004 -0.00037 -0.00028 -0.00026 -0.00017 -0.00031 -0.00021 -0.00007 -0.00009 -0.00004 -0.00005 0.00004 0.00007 0.00001 0.00003 0.00002 0.00004 0.00003 0.00005 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00022 -0.00008 -0.00001 -0.00065 0.00003 -0.00001 0.00020 0.00014 0.00009 0.00002 -0.00004 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00006 0.00020 -0.00003 0.00001 -0.00023 -0.00004 0.00015 0.00011 0.00037 -0.00035 0.00077 0.00014 0.00067 -0.00058 -0.00008 -0.00097 0.00005 -0.00024 0.00000 0.00027 -0.00003 -0.00005 0.00000 0.00007 -0.00007 0.00004 -0.00003 -0.00002 0.00005 -0.00005 0.00000 -0.00001 -0.00056 0.00057 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00012 0.00079 0.00062 0.00057 0.00021 -0.00086 -0.00091 -0.00127 -0.00048 -0.00055 0.00101 0.00094 -0.00213 -0.00203 -0.00134 -0.00199 -0.00190 -0.00120 -0.00185 -0.00176 -0.00107 -0.00037 -0.00059 -0.00038 -0.00062 -0.00084 -0.00062 -0.00032 -0.00054 -0.00033 -0.01502 -0.01431 -0.01471 -0.01401 -0.01624 -0.01553 -0.00014 -0.00009 -0.00007 -0.00002 0.00013 0.00026 0.00006 0.00018 0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00012 -0.00010 0.00000 0.00002 0.00001 0.00004 -0.00002 -0.00005 -0.00004 -0.00007 3.43054 3.42693 2.64766 1.88355 2.36807 2.77192 2.63816 1.92810 2.95942 2.91089 2.09223 2.85761 2.08330 2.09289 2.09269 2.08495 2.08599 2.69607 2.69921 2.65283 2.06948 2.66172 2.06635 2.66776 2.66325 2.06755 1.90713 2.17497 2.04324 2.05631 1.94069 1.91180 1.90089 1.94411 1.87408 1.89079 1.94783 1.93969 1.89503 1.92313 1.87661 1.87889 1.93985 1.93002 1.93013 1.88090 1.89513 1.88611 2.08237 2.13584 2.06490 2.10315 2.10095 2.07907 2.09897 2.11286 2.07124 2.12898 1.95812 2.19609 2.05883 2.11196 2.11239 2.11302 2.09184 2.07832 2.12760 2.08168 2.07391 0.02587 -3.11646 1.29684 -2.82999 -0.76489 -1.70021 0.45614 2.52124 -3.05530 0.10011 -0.05924 3.09617 -2.84963 1.27918 -0.78421 1.29576 -0.85861 -2.92201 -0.77177 -2.92615 1.29364 -1.06610 3.12876 1.04022 1.08824 -1.00009 -3.08863 -3.13746 1.05739 -1.03115 -2.40119 0.73963 -0.23745 2.90336 1.80559 -1.33678 -3.12475 0.01249 0.00358 3.14082 3.12233 -0.00297 -0.00557 -3.13087 3.14020 -0.00117 0.00291 -3.13846 0.00523 -3.13611 3.13091 -0.01043 0.00217 -3.14071 -3.13965 0.00066 3.13765 -0.00269 -0.00420 3.13865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.025546 0.005120 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.258447e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 14 14 13 15 12 26 12 6 9 19 7 8 16 12 17 18 20 21 22 10 11 13 23 14 24 15 15 25 1.8154 1.8135 1.4011 0.9967 1.2532 1.4667 1.3961 1.0203 1.5664 1.5404 1.1072 1.5121 1.1024 1.1075 1.1074 1.1033 1.1039 1.4267 1.4284 1.4038 1.0951 1.4085 1.0935 1.4117 1.4093 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 12 6 6 9 5 5 5 7 7 8 6 6 6 12 12 17 6 6 6 20 20 21 5 5 10 9 9 13 9 9 14 3 3 4 1 1 10 11 11 15 2 2 13 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 9 19 19 7 8 16 8 16 16 12 17 18 17 18 18 20 21 22 21 22 22 10 11 11 13 23 23 14 24 24 4 7 7 10 15 15 15 25 25 13 14 14 109.2669 124.6049 117.0711 117.8175 111.2065 109.5404 108.9046 111.3835 107.356 108.3543 111.5581 111.1285 108.5387 110.2205 107.5262 107.7082 111.142 110.5956 110.5886 107.7521 108.5849 108.069 119.3107 122.3703 118.3144 120.4992 120.3773 119.1231 120.2598 121.0603 118.6736 121.9823 112.224 125.7936 117.9621 121.007 121.0308 121.0667 119.8524 119.0809 121.9013 119.2702 118.8284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 26 26 9 9 9 19 19 19 6 6 19 19 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 6 6 17 17 18 18 5 5 11 11 5 5 10 10 9 9 23 23 9 9 24 24 1 1 10 10 11 11 25 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 4 7 7 8 16 7 8 16 10 11 10 11 12 17 18 12 17 18 12 17 18 20 21 22 20 21 22 20 21 22 3 4 3 4 3 4 13 23 13 23 14 24 14 24 1 15 1 15 15 25 15 25 2 14 2 14 2 13 2 1.4756 -178.6054 74.2681 -162.1794 -43.8374 -97.3656 26.1869 144.5288 -175.0285 5.7674 -3.452 177.3439 -163.1499 73.4082 -44.8554 74.3556 -49.0862 -167.3498 -44.1132 -167.555 74.1814 -61.0614 179.2988 59.6219 62.3869 -57.2529 -176.9298 -179.7449 60.6154 -59.0616 -136.7178 43.1975 -12.7621 167.1532 104.383 -75.7017 -179.0271 0.7207 0.2094 179.9571 178.8888 -0.1847 -0.323 -179.3964 179.9183 -0.0682 0.1674 -179.8191 0.2996 -179.6871 179.3949 -0.5918 0.1245 -179.9508 -179.8894 0.0353 179.7753 -0.1514 -0.238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.113132 0.000000 9.036542 9.020814 0.000000 8.863473 8.473120 2.238744 0.000000 5.102292 5.917095 4.826892 4.339219 0.000000 6.470066 6.858113 3.682861 2.932506 1.482003 0.000000 6.907704 7.167133 2.348002 2.455584 2.489628 1.552780 0.000000 7.524025 8.216888 4.108606 3.384404 2.450242 1.528096 2.540994 0.000000 4.001089 4.516679 5.498886 4.967859 1.401851 2.527460 3.210969 3.769299 0.000000 2.685795 4.003537 6.633516 6.337056 2.419555 3.794407 4.373719 4.856056 1.418165 0.000000 4.512279 3.991668 5.493347 4.656010 2.465500 2.964935 3.466757 4.386331 1.416434 2.451382 0.000000 8.263848 8.159382 1.376970 1.208047 3.803221 2.516314 1.493450 3.109897 4.484469 5.750996 4.404039 0.000000 1.719513 2.704461 7.563207 7.214862 3.685755 4.940999 5.410547 6.123659 2.418613 1.389796 2.792802 6.694998 0.000000 4.000937 2.697990 6.605179 5.820945 3.726290 4.353928 4.725552 5.770374 2.432868 2.817640 1.391183 5.603080 2.421474 0.000000 2.699768 1.712441 7.562266 7.008991 4.204827 5.178802 5.567845 6.519302 2.804239 2.431817 2.418499 6.645066 1.399528 1.399794 0.000000 6.707399 6.631188 4.020561 2.649770 2.130762 1.127759 2.189337 2.178516 2.728711 4.121984 2.652542 2.677148 5.068819 3.992467 5.031697 0.000000 7.078253 7.728434 2.444458 3.267172 2.831697 2.213553 1.111860 2.758633 3.698255 4.618711 4.254773 2.151252 5.749433 5.472540 6.121340 3.125834 0.000000 6.279541 6.326570 2.792147 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70861 -100.70360 -18.81389 -18.77790 -14.02240 -10.04795 -9.96592 -9.96259 -9.96047 -9.95471 -9.92845 -9.91970 -9.91571 -9.91045 -9.90133 -9.18985 -9.18496 -7.01531 -7.01043 -7.00174 -7.00091 -6.99669 -6.99612 -1.04636 -0.95793 -0.87353 -0.84861 -0.79807 -0.76935 -0.73623 -0.68660 -0.67636 -0.64754 -0.59823 -0.57515 -0.55589 -0.53042 -0.49558 -0.47674 -0.45759 -0.44679 -0.43686 -0.42608 -0.41232 -0.40737 -0.39772 -0.39459 -0.38481 -0.37397 -0.36212 -0.34942 -0.34413 -0.33474 -0.32951 -0.32367 -0.31013 -0.30589 -0.28912 -0.28258 -0.25962 -0.25257 -0.24669 -0.22511 -0.17723 -0.05492 -0.04770 -0.02807 -0.00077 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5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74381 1.22404 0.97442 1.00975 1.08927 0.91931 1.78945 1.79969 1.79983 0.22782 0.22720 0.22765 0.76080 0.88908 0.88547 0.65215 0.85856 0.90362 0.74381 1.22405 0.97432 1.00983 1.08817 0.91665 1.78892 1.79760 1.80261 0.22787 0.22736 0.22747 0.75420 0.86281 0.92053 0.63831 0.81307 0.95682 1.13232 0.85942 0.95163 0.87489 1.07489 1.21206 1.17762 0.28988 0.45217 0.39012 1.13245 0.85923 0.97418 0.82991 1.21129 1.06806 1.13318 0.39633 0.32999 0.27536 1.15911 0.83116 0.81237 0.76762 0.94161 0.98030 1.19236 0.11592 0.17582 0.44767 1.17437 0.81420 0.73006 0.57671 0.78878 0.90087 0.88986 0.01371 0.09240 0.07654 1.17423 0.81414 0.72626 0.64497 0.88673 0.90546 0.90476 0.14141 0.18322 0.12146 1.17419 0.81428 0.72304 0.70646 0.91547 0.89180 0.92481 0.21450 0.17712 0.20895 1.17440 0.81411 0.76993 0.28284 0.86368 0.90482 0.80979 -0.11053 -0.17696 0.12734 1.17425 0.81409 0.74183 0.52930 0.89103 0.92592 0.84308 0.08908 0.21447 0.23712 1.17427 0.81415 0.74675 0.50526 0.93272 0.89505 0.83048 0.14652 0.09171 0.25237 1.17461 0.81394 0.81214 0.20630 0.85512 0.79562 0.81153 0.12596 0.15425 0.07578 1.17434 0.81390 0.74845 0.60860 0.85116 0.91293 0.84442 -0.00614 -0.08775 0.19721 1.17436 0.81404 0.75231 0.51726 0.89936 0.93738 0.78840 -0.05466 0.16790 0.19887 1.17425 0.81399 0.74023 0.62355 0.84515 0.88878 0.89751 0.03119 -0.05449 0.21894 0.50685 0.25814 0.50344 0.24348 0.50078 0.21680 0.50172 0.21872 0.51396 0.27774 0.51022 0.24151 0.50993 0.24572 0.51446 0.23206 0.51795 0.23427 0.51291 0.23456 0.47133 0.15192 -4.2355 -1.7861 -0.7754 4.6617 -110.1689 -94.5852 -105.9792 0.8842 5.9966 -0.4473 -6.5911 8.9926 -2.4014 0.8842 5.9966 -0.4473 -269.4880 -15.4095 30.1881 -61.7651 1.0299 -16.0759 -49.2583 -2.3608 2.2911 18.6671 -6038.1775 -988.2612 -452.6078 -246.8695 330.0689 -113.8460 17.8089 118.7975 2.9105 -1185.7472 -1151.3426 -243.2047 -84.6759 79.8789 -37.3102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305262 0.000000 9.469186 9.391646 0.000000 8.836901 8.273471 2.322369 0.000000 5.196190 6.064689 4.869951 4.305309 0.000000 6.580801 7.018637 3.661606 2.992019 1.466718 0.000000 7.122547 7.322222 2.419101 2.464405 2.503399 1.566401 0.000000 7.593195 8.388734 3.963789 3.651446 2.456686 1.540362 2.566281 0.000000 4.110888 4.668890 5.641400 4.828720 1.396096 2.534986 3.245061 3.781971 0.000000 2.766980 4.134273 6.884812 6.239811 2.436113 3.816760 4.480679 4.862502 1.426683 0.000000 4.632015 4.112516 5.587022 4.377629 2.474783 2.996253 3.428840 4.449758 1.428358 2.451273 0.000000 8.460525 8.258195 1.401092 1.253158 3.816331 2.545702 1.512080 3.185748 4.496119 5.831535 4.331178 0.000000 1.815374 2.826187 7.862845 7.069422 3.722469 4.990215 5.522013 6.160699 2.457456 1.403820 2.817052 6.775146 0.000000 4.116676 2.788197 6.770836 5.515791 3.750440 4.403796 4.720921 5.846922 2.460040 2.815116 1.408523 5.553232 2.428542 0.000000 2.815828 1.813462 7.829388 6.778218 4.251343 5.244476 5.638457 6.592179 2.855699 2.450884 2.453343 6.673992 1.411705 1.409332 0.000000 6.818216 6.820833 3.961862 2.587899 2.104599 1.107164 2.171200 2.161615 2.745302 4.128670 2.744779 2.640860 5.121091 4.101734 5.128246 0.000000 7.372749 7.934081 2.450776 3.324086 2.888894 2.216678 1.102363 2.749609 3.779668 4.805800 4.240369 2.157276 5.931952 5.492365 6.239385 3.091731 0.000000 6.512316 6.457206 3.020105 2.875235 2.633367 2.187049 1.107462 3.499976 2.879070 4.046571 2.817738 2.126364 4.886926 3.943890 4.861401 2.582893 1.784475 0.000000 5.190355 6.591063 5.341003 5.091264 1.020309 2.134104 3.088126 2.559282 2.078358 2.594044 3.376128 4.464043 3.992143 4.537440 4.798390 2.952225 3.135237 3.339424 0.000000 7.654311 8.796659 4.141775 4.394129 2.739051 2.197618 2.846458 1.107393 4.130428 5.009046 5.018138 3.660093 6.377890 6.388677 6.984107 3.094931 2.584571 3.775422 2.468314 0.000000 8.603421 9.161834 3.476163 3.196898 3.418204 2.187634 2.795066 1.103331 4.662286 5.848334 5.103797 2.858925 7.096635 6.506172 7.394998 2.508219 3.012451 3.842801 3.633194 1.785700 0.000000 7.543097 8.452342 5.006860 4.384848 2.717701 2.187942 3.528978 1.103860 3.954067 4.909584 4.682040 4.135596 6.191257 6.016996 6.679064 2.498214 3.796080 4.346173 2.719762 1.795553 1.786435 0.000000 2.862049 4.986357 7.252616 6.840705 2.677873 4.141839 4.868800 4.904576 2.194285 1.095120 3.451757 6.307480 2.160190 3.910042 3.434064 4.646954 4.984751 4.598068 2.394734 4.846602 5.966792 4.888017 0.000000 5.725258 4.945589 4.885377 3.405747 2.750686 2.693391 2.993325 4.158844 2.201716 3.454338 1.093472 3.561619 3.910103 2.158155 3.431021 2.161335 3.981052 2.484696 3.759940 4.876087 4.600580 4.480967 4.375731 0.000000 4.979291 2.896180 7.044250 5.610620 4.641054 5.059945 5.243297 6.529257 3.450859 3.909191 2.171442 5.828447 3.418012 1.094096 2.163832 4.590180 6.104579 4.423793 5.503394 7.160775 7.060583 6.726528 5.004061 2.477839 0.000000 10.315257 10.028052 0.996739 2.396977 5.700205 4.406181 3.282783 4.639818 6.433271 7.728800 6.236975 1.969307 8.660465 7.377050 8.521635 4.520936 3.435588 3.825657 6.225501 4.920732 3.977965 5.617084 8.150525 5.422777 7.533200 0.000000 0.9672850 0.1825615 0.1625711 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35857 LenC2= 6238 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1511.71870067865 -1511.73079364949 -0.012092970846 -1511.96363187411 -0.232838224616 -1511.72483081641 0.238801057700 -1512.03113504985 -0.306304233445 -1512.04957388957 -0.018438839719 -1512.05153729465 -0.001963405082 -1512.05162799228 -0.000090697622 -1512.05163165080 -0.000003658523 -1512.05164323757 -0.000011586776 -1512.05164322669 0.000000010889 -1512.05164333976 -0.000000113070 -1512.05164357344 -0.000000233682 -1512.05164358797 -0.000000014533 -1512.05164358950 -0.000000001528 -1512.05164358967 -0.000000000169 -1512.05164358969 -0.000000000018 -1512.05164358969 -0.000000000008 -1512.05164359 18 1.507447703213e+03 -5.869771412853e+03 1.699427555994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66638180e+00 -7.02708308e-01 -3.05050270e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.037025875 -0.023664493 -0.016984475 0.041725304 0.030234171 -0.002395951 -0.011979403 -0.002559091 -0.028714877 -0.008711554 0.027297475 0.065012869 -0.005654529 0.011886497 0.003090614 0.010816842 0.000942986 0.001774227 0.013700178 -0.004688507 -0.002089547 -0.005394535 0.000925878 0.010615535 -0.008762391 -0.014283670 0.000280160 -0.006674361 0.003350861 0.002921202 -0.009224069 -0.000890365 0.001912993 0.004803209 -0.017214962 -0.047424063 -0.022169175 0.008945704 0.007911413 0.001673573 0.005644475 0.000875946 -0.026908142 -0.010113300 0.004691116 -0.002330413 -0.011455910 -0.008336022 -0.001895431 0.002692647 0.004781317 -0.002840022 -0.000034193 0.004580281 0.000526215 -0.003769173 -0.000312499 0.000575710 -0.003907791 -0.007515264 -0.002737542 0.001814996 -0.000368387 0.003036482 -0.000104136 0.002280711 -0.000086412 -0.004343632 -0.001121165 -0.001582552 0.002260169 0.000737047 0.000630434 0.000989887 0.000081671 0.002436706 0.000043477 0.003715148 0.065012869 0.014550746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1512.06706914764 -1512.06866433783 -0.001595190184 -1512.06866592968 -0.000001591851 -1512.06866024277 0.000005686904 -1512.06867704078 -0.000016798005 -1512.06871497643 -0.000037935649 -1512.06871523019 -0.000000253756 -1512.06871517695 0.000000053232 -1512.06871524296 -0.000000066007 -1512.06871524534 -0.000000002379 -1512.06871524564 -0.000000000304 -1512.06871524572 -0.000000000080 -1512.06871524569 0.000000000035 -1512.06871525 13 1.506652853721e+03 -5.829979901610e+03 1.679984634101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706903 -100.702475 -18.825585 -18.781192 -14.030307 -10.052918 -9.977538 -9.969028 -9.967117 -9.966445 -9.930404 -9.926733 -9.923603 -9.917588 -9.911275 -9.185865 -9.181387 -7.011927 -7.007498 -6.997838 -6.997280 -6.993229 -6.992889 -1.030648 -0.950325 -0.878961 -0.824819 -0.774396 -0.764633 -0.735086 -0.686573 -0.678866 -0.652629 -0.600979 -0.573549 -0.558776 -0.534070 -0.497404 -0.476530 -0.456970 -0.443642 -0.431659 -0.428568 -0.411333 -0.404060 -0.394957 -0.393243 -0.385471 -0.369056 -0.363887 -0.350940 -0.347008 -0.338541 -0.330846 -0.327013 -0.308326 -0.295479 -0.290023 -0.278397 -0.259815 -0.254683 -0.247652 -0.228830 -0.183733 -0.068224 -0.053918 -0.040757 -0.034284 0.018289 0.026446 0.046262 0.074376 0.082412 0.087095 0.101235 0.114263 0.116527 0.127087 0.132135 0.137346 0.144460 0.146965 0.174919 0.179805 0.185345 0.190927 0.197722 0.211004 0.226917 0.239817 0.254849 0.264891 0.269666 0.281748 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97474 1.01006 1.09114 0.92349 1.78818 1.79815 1.80108 0.22837 0.22762 0.22788 0.73866 0.86571 0.89739 0.68011 0.85974 0.94740 0.74383 1.22402 0.97469 1.01011 1.09051 0.92149 1.78817 1.79652 1.80276 0.22839 0.22777 0.22777 0.73840 0.84474 0.91858 0.68044 0.82949 0.97611 1.13239 0.85934 0.95752 0.88526 1.03460 1.20656 1.19783 0.25386 0.44740 0.43331 1.13255 0.85915 0.97767 0.85110 1.25832 1.05639 1.05877 0.44678 0.31458 0.28624 1.15906 0.83122 0.80944 0.75118 0.94479 0.97335 1.20965 0.10952 0.17320 0.47227 1.17436 0.81420 0.73153 0.57098 0.78626 0.90480 0.89340 0.01263 0.08368 0.09883 1.17425 0.81415 0.72825 0.64836 0.88814 0.89998 0.90217 0.14096 0.16155 0.12571 1.17422 0.81429 0.72272 0.71406 0.90994 0.88353 0.92309 0.21202 0.17332 0.20646 1.17441 0.81414 0.76936 0.28493 0.86411 0.90866 0.79844 -0.11015 -0.18469 0.15742 1.17427 0.81411 0.74200 0.54092 0.88464 0.92731 0.83454 0.06893 0.21387 0.24650 1.17430 0.81417 0.74643 0.52343 0.93002 0.89102 0.82002 0.14551 0.08404 0.26479 1.17471 0.81394 0.81254 0.24472 0.82777 0.80217 0.78389 0.11200 0.14941 0.09624 1.17447 0.81394 0.74447 0.65558 0.81707 0.89068 0.83362 -0.01092 -0.11892 0.22053 1.17439 0.81406 0.75360 0.52970 0.89318 0.94404 0.77423 -0.07374 0.16739 0.21552 1.17439 0.81402 0.73536 0.67364 0.81452 0.86771 0.88078 0.02639 -0.08897 0.23411 0.51378 0.23248 0.50831 0.24318 0.50446 0.22147 0.49819 0.20688 0.50915 0.28386 0.50939 0.24960 0.50866 0.25101 0.51083 0.23949 0.51472 0.22521 0.51119 0.23482 0.47236 0.14878 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H -0.027562 -0.023792 -0.408078 -0.241534 -0.433684 -0.070679 -0.483508 -0.733653 0.523369 -0.447093 -0.393711 0.182594 -0.020515 -0.192362 -0.131965 0.253741 0.248512 0.274068 0.294923 0.206989 0.241011 0.240331 0.249680 0.260068 0.253988 0.378861 0.00000 -2.00652625e+00 -9.11879312e-01 -1.77274376e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1001 -2.3178 -0.4506 5.6201 -111.0205 -95.6377 -106.4552 1.0062 3.7852 -2.0902 -6.6494 8.7334 -2.0841 1.0062 3.7852 -2.0902 -315.4645 -23.6213 18.1265 -61.5207 4.1122 -4.6827 -53.2473 -4.7643 -0.8642 18.0003 -6241.3145 -1100.2000 -354.6372 -266.8273 188.5003 -76.3023 9.5144 77.9081 1.4485 -1264.5414 -1199.0749 -252.3504 -74.6058 64.6614 -24.1231 0 -1512.0687152 5.431E-9 9.388E-6 -4.9436338,6.4930939,-1.5494601,0.7481039,2.8141704,-1.5539985 C01 [X(C10H11Cl2N1O2)] -2.0065263 -0.9118793 -0.1772744 @ -0.000002597 0.000001095 -0.000005311 -0.000003324 -0.000004702 -0.000006381 0.000002902 0.000000605 0.000002908 -0.000011825 -0.000006632 0.000033888 -0.000010748 0.000003193 -0.000010085 -0.000007058 -0.000017506 0.000009394 0.000017850 0.000007577 0.000001546 -0.000009603 0.000000238 0.000017777 0.000008856 0.000002745 -0.000001141 -0.000006199 0.000012690 0.000004453 -0.000003962 0.000000133 0.000000143 0.000007447 0.000019820 -0.000036253 0.000003963 -0.000017965 -0.000008589 -0.000000551 -0.000011408 -0.000004014 0.000005588 0.000018725 -0.000001949 0.000012798 0.000001026 0.000004259 -0.000005064 -0.000011359 0.000006168 -0.000015272 -0.000001051 -0.000001756 -0.000000834 -0.000001538 -0.000001250 0.000001093 -0.000001564 0.000001883 0.000007132 0.000007132 -0.000004689 0.000004600 -0.000002012 0.000000656 0.000000727 -0.000003561 -0.000001388 0.000002916 0.000005545 -0.000004067 0.000002255 0.000001574 -0.000003460 -0.000001087 -0.000002799 0.000007258 237.01849999999985 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000294810 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 237.01849999999985 0 1 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18949.inp" -scrdir="/scratch/" chk=000294810-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000016 0.034764 0.008293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.042951e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1131.2736972659 188 428 188 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.305263 0.000000 9.469186 9.391646 0.000000 8.836901 8.273471 2.322369 0.000000 5.196190 6.064689 4.869951 4.305309 0.000000 6.580800 7.018637 3.661606 2.992019 1.466718 0.000000 7.122546 7.322222 2.419100 2.464405 2.503399 1.566401 0.000000 7.593195 8.388734 3.963789 3.651446 2.456687 1.540363 2.566281 0.000000 4.110888 4.668890 5.641400 4.828720 1.396096 2.534986 3.245061 3.781971 0.000000 2.766980 4.134272 6.884812 6.239812 2.436114 3.816760 4.480679 4.862503 1.426684 0.000000 4.632015 4.112516 5.587021 4.377629 2.474783 2.996253 3.428840 4.449758 1.428357 2.451273 0.000000 8.460525 8.258195 1.401092 1.253158 3.816331 2.545703 1.512080 3.185749 4.496119 5.831535 4.331178 0.000000 1.815374 2.826187 7.862845 7.069423 3.722469 4.990215 5.522013 6.160699 2.457456 1.403820 2.817052 6.775146 0.000000 4.116676 2.788197 6.770836 5.515791 3.750440 4.403796 4.720921 5.846923 2.460040 2.815115 1.408524 5.553233 2.428542 0.000000 2.815828 1.813462 7.829387 6.778218 4.251342 5.244476 5.638457 6.592179 2.855699 2.450884 2.453343 6.673992 1.411706 1.409332 0.000000 6.818216 6.820833 3.961862 2.587899 2.104600 1.107164 2.171200 2.161616 2.745302 4.128670 2.744778 2.640860 5.121092 4.101734 5.128245 0.000000 7.372749 7.934081 2.450776 3.324086 2.888893 2.216677 1.102363 2.749609 3.779667 4.805800 4.240368 2.157276 5.931951 5.492365 6.239384 3.091730 0.000000 6.512316 6.457206 3.020105 2.875235 2.633367 2.187049 1.107461 3.499976 2.879070 4.046571 2.817737 2.126364 4.886926 3.943890 4.861401 2.582893 1.784475 0.000000 5.190355 6.591063 5.341003 5.091265 1.020309 2.134104 3.088127 2.559282 2.078358 2.594045 3.376127 4.464043 3.992143 4.537441 4.798391 2.952226 3.135237 3.339425 0.000000 7.654311 8.796659 4.141775 4.394130 2.739052 2.197618 2.846459 1.107393 4.130429 5.009047 5.018138 3.660093 6.377891 6.388678 6.984107 3.094931 2.584572 3.775423 2.468315 0.000000 8.603420 9.161833 3.476162 3.196898 3.418204 2.187633 2.795066 1.103330 4.662285 5.848334 5.103796 2.858925 7.096635 6.506172 7.394997 2.508218 3.012451 3.842801 3.633194 1.785700 0.000000 7.543096 8.452342 5.006860 4.384849 2.717700 2.187942 3.528978 1.103860 3.954067 4.909584 4.682040 4.135597 6.191257 6.016996 6.679064 2.498214 3.796079 4.346173 2.719761 1.795553 1.786435 0.000000 2.862048 4.986357 7.252616 6.840705 2.677873 4.141838 4.868800 4.904576 2.194285 1.095121 3.451756 6.307480 2.160190 3.910041 3.434064 4.646954 4.984751 4.598067 2.394734 4.846602 5.966791 4.888016 0.000000 5.725258 4.945588 4.885377 3.405748 2.750686 2.693391 2.993326 4.158845 2.201715 3.454337 1.093472 3.561619 3.910103 2.158155 3.431020 2.161336 3.981051 2.484696 3.759940 4.876087 4.600580 4.480967 4.375731 0.000000 4.979291 2.896180 7.044251 5.610621 4.641055 5.059946 5.243297 6.529258 3.450860 3.909191 2.171443 5.828448 3.418013 1.094096 2.163832 4.590181 6.104579 4.423793 5.503395 7.160776 7.060583 6.726529 5.004061 2.477839 0.000000 10.315258 10.028052 0.996740 2.396977 5.700205 4.406182 3.282783 4.639818 6.433271 7.728800 6.236975 1.969307 8.660466 7.377050 8.521635 4.520936 3.435588 3.825657 6.225502 4.920732 3.977965 5.617085 8.150525 5.422778 7.533201 0.000000 C10H11Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.01849999999985 AuxInfo=1/0/N:8,11,14,7,10,6,9,15,13,12,2,1,5,3,4/CRV:2.3,3.3,5.3,7.3,8.3,9.3,10.3,15.1/rA:26ClClOO1NCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s6;s6;s5;s9;s9;s3s4s7;s1s10;s11;s2s13s14;s6;s7;s7;s5;s8;s8;s8;s10;s11;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9672849 0.1825615 0.1625711 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35857 LenC2= 6238 LenP2D= 20247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.03D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1511.75033474270 -1511.71827733741 0.032057405288 -1511.94567037861 -0.227393041202 -1511.68765824213 0.258012136476 -1512.03554432760 -0.347886085464 -1512.06515587948 -0.029611551886 -1512.06842751336 -0.003271633871 -1512.06862638437 -0.000198871012 -1512.06863849682 -0.000012112454 -1512.06864194431 -0.000003447487 -1512.06871059300 -0.000068648691 -1512.06871050259 0.000000090410 -1512.06871067471 -0.000000172119 -1512.06871087760 -0.000000202892 -1512.06871088751 -0.000000009913 -1512.06871088768 -0.000000000169 -1512.06871088771 -0.000000000034 -1512.06871088775 -0.000000000032 -1512.06871089 18 1.506652863926e+03 -5.829979955149e+03 1.679984683069e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207661. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.80D-15 1.23D-09 XBig12= 3.97D+02 1.10D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.80D-15 1.23D-09 XBig12= 8.85D+01 2.74D+00. 78 vectors produced by pass 2 Test12= 9.80D-15 1.23D-09 XBig12= 5.85D-01 1.37D-01. 78 vectors produced by pass 3 Test12= 9.80D-15 1.23D-09 XBig12= 1.36D-03 4.49D-03. 59 vectors produced by pass 4 Test12= 9.80D-15 1.23D-09 XBig12= 2.11D-07 4.41D-05. 8 vectors produced by pass 5 Test12= 9.80D-15 1.23D-09 XBig12= 1.94D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 9.80D-15 1.23D-09 XBig12= 2.39D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.965 -6.285 136.891 6.843 9.957 82.356 358.235 -17.492 266.496 17.073 39.714 145.710 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1200.400S 2018-04-17T05:02:21.000+02:00 -100.70690 -100.70247 -18.82559 -18.78119 -14.03031 -10.05292 -9.97754 -9.96903 -9.96711 -9.96645 -9.93041 -9.92673 -9.92360 -9.91759 -9.91128 -9.18586 -9.18139 -7.01193 -7.00750 -6.99784 -6.99728 -6.99323 -6.99289 -1.03065 -0.95032 -0.87896 -0.82482 -0.77440 -0.76463 -0.73509 -0.68657 -0.67887 -0.65263 -0.60098 -0.57355 -0.55878 -0.53407 -0.49741 -0.47653 -0.45697 -0.44364 -0.43166 -0.42857 -0.41133 -0.40406 -0.39496 -0.39324 -0.38547 -0.36906 -0.36389 -0.35094 -0.34701 -0.33854 -0.33085 -0.32701 -0.30832 -0.29548 -0.29002 -0.27840 -0.25981 -0.25468 -0.24765 -0.22883 -0.18373 -0.06822 -0.05392 -0.04076 -0.03428 0.01829 0.02645 0.04627 0.07438 0.08241 0.08710 0.10123 0.11426 0.11653 0.12709 0.13213 0.13734 0.14446 0.14696 0.17492 0.17980 0.18535 0.19093 0.19772 0.21100 0.22693 0.23981 0.25484 0.26489 0.26965 0.28175 0.28953 0.30180 0.32343 0.33055 0.33751 0.34654 0.34923 0.35839 0.35911 0.36783 0.36948 0.38408 0.38662 0.39836 0.40077 0.41183 0.41369 0.43480 0.43880 0.44718 0.46864 0.47226 0.48928 0.51049 0.52830 0.52920 0.54420 0.58272 0.60452 0.61076 0.61649 0.63631 0.64421 0.66149 0.67452 0.69530 0.69988 0.71885 0.72274 0.73880 0.76702 0.78196 0.81091 0.81923 0.84553 0.84971 0.86326 0.89968 0.92151 0.92923 0.95675 0.96884 0.97159 0.99879 1.01149 1.04051 1.07505 1.09026 1.09436 1.10459 1.14383 1.16101 1.18126 1.24797 1.27564 1.30265 1.31965 1.43279 1.52789 1.57291 1.67975 5.85655 5.85944 5.89347 5.89903 5.92165 5.95802 8.74503 8.90556 22.24835 22.37043 22.51525 22.51720 22.55801 22.61712 22.62515 22.63236 22.67779 22.76507 31.53494 41.43418 41.51794 217.64027 217.81836 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O N C C C C C C C C C C H H H H H H H H H H H -0.027568 -0.023794 -0.408079 -0.241540 -0.433705 -0.070578 -0.483632 -0.733655 0.523441 -0.447150 -0.393715 0.182624 -0.020490 -0.192390 -0.131967 0.253703 0.248535 0.274083 0.294922 0.206997 0.241014 0.240325 0.249689 0.260072 0.253997 0.378863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl O O N C C C C C C C C C C -0.027568 -0.023794 -0.029216 -0.241540 -0.138783 0.183125 0.038985 -0.045319 0.523441 -0.197462 -0.133643 0.182624 -0.020490 0.061607 -0.131967 0.00000 -2.02212159e+00 8.63632759e-01 2.32169689e-01 2.21965431e+02 -6.28482375e+00 1.36891190e+02 6.84310728e+00 9.95718562e+00 8.23558789e+01 -7.9295 -4.9614 -3.8556 -0.0005 0.0013 0.0017 21.1371 27.6244 33.5248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0917 27.5580 33.4906 60.5925 117.6305 124.1484 157.8393 172.1489 182.5997 216.6316 236.0648 285.3680 302.3743 352.1546 374.4365 391.0854 407.2897 431.9033 439.4371 459.1563 528.7729 538.1252 577.8919 612.5125 644.6404 674.3311 679.1594 696.0700 805.6097 839.7634 843.7338 869.2538 886.8927 891.8800 937.0395 973.7212 986.9447 1038.3330 1103.1621 1111.9920 1120.2176 1155.3222 1171.7140 1204.6363 1244.6146 1258.6356 1301.1739 1313.6246 1341.4863 1355.3554 1361.3084 1393.0107 1406.8336 1443.4849 1464.3759 1473.9485 1477.5259 1494.5049 1569.3298 1615.1043 1652.3814 2980.5908 3000.4464 3003.6805 3076.6635 3087.4200 3098.9609 3147.0679 3153.7516 3173.6465 3500.7369 3556.9359 9.7316 7.7882 9.0380 3.7931 5.1935 4.3461 4.7535 8.6821 11.2203 1.6399 2.1316 4.2328 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